2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine

C27H33N7O2 — CID 58234612

IUPAC2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccnc(-c4ccc(CN5CCCC5)cc4)c3)c2n1
InChIInChI=1S/C27H33N7O2/c1-3-4-15-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-20-11-12-29-22(16-20)21-9-7-19(8-10-21)17-33-13-5-6-14-33/h7-12,16H,3-6,13-15,17-18H2,1-2H3,(H2,28,31,32)
InChIKeyPOPGQAYRJCBUFD-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.30
Rot. Bonds10

About 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine

2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine (PubChem CID 58234612) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
PubChem CID58234612
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccnc(-c4ccc(CN5CCCC5)cc4)c3)c2n1
InChIInChI=1S/C27H33N7O2/c1-3-4-15-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-20-11-12-29-22(16-20)21-9-7-19(8-10-21)17-33-13-5-6-14-33/h7-12,16H,3-6,13-15,17-18H2,1-2H3,(H2,28,31,32)
InChIKeyPOPGQAYRJCBUFD-UHFFFAOYSA-N
XLogP4.30
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine (CID 58234612) is 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine is CCCCOc1nc(N)c2nc(OC)n(Cc3ccnc(-c4ccc(CN5CCCC5)cc4)c3)c2n1.
What is the InChIKey of 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is POPGQAYRJCBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-3-4-15-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-20-11-12-29-22(16-20)21-9-7-19(8-10-21)17-33-13-5-6-14-33/h7-12,16H,3-6,13-15,17-18H2,1-2H3,(H2,28,31,32).
What are the key properties of 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine?
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 487.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 58234612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).